AG00C3UA

30244-37-2 | 1-Hydroxybaccatin I

AG00C3UA

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CAS Number	30244-37-2
Catalog Number	AG00C3UA(AGN-PC-0R5N3Q)
Chemical Name	1-Hydroxybaccatin I
IUPAC Name	(2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl) acetate
InChI	InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3
InChI Key	LUTPIRPNUNHFEV-UHFFFAOYSA-N
MDL Number	MFCD07779404
Molecular Formula	C32H44O14
Molecular Weight	652.6834
NSC Number	330755
SMILES	CC(C)(C(C1)(C(C(C2(C(CC3OC(C)=O)OC(C)=O)OC2)C3(C)C(C2OC(C)=O)OC(C)=O)OC(C)=O)O)C2=C(C)C1OC(C)=O
Synonyms	1-hydroxy-baccatin I, 1-hydroxybaccatin I, NSC330755, 1-Hydroxybaccatin I, 30244-37-2, AC1L8VGM, DTXSID70330902, AKOS032948502, NSC-330755, [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8]pentadec-11-ene]-7'-yl] acetate, CID433455,

Complexity	1370
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	652.273g/mol
Formal Charge	0
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	652.69g/mol
Monoisotopic Mass	652.273g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	191A^2
Undefined Atom Stereocenter Count	10
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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